4-Bromo-2-((4-isopropylanilino)methyl)-6-methoxyphenol , CAS No.763131-38-0

CAS: 763131-38-0 Cat. No.: B935043 Molecular Weight: 350.26 EC Number: 645-114-7 PubChem CID: 3748945

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)NCC2=C(C(=CC(=C2)Br)OC)O
• IUPAC Name: 4-bromo-2-methoxy-6-[(4-propan-2-ylanilino)methyl]phenol
• InChIKey: QYQVBOUQXGVUQZ-UHFFFAOYSA-N
• INCHI: 1S/C17H20BrNO2/c1-11(2)12-4-6-15(7-5-12)19-10-13-8-14(18)9-16(21-3)17(13)20/h4-9,11,19-20H,10H2,1-3H3
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)NCC2=C(C(=CC(=C2)Br)OC)O
• PubChem CID: 3748945
• Molecular Weight: 350.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Methoxyphenols Cumenes Phenylpropanes Aniline and substituted anilines Anisoles Benzylamines Methoxybenzenes Phenylalkylamines P-bromophenols Phenoxy compounds Alkyl aryl ethers Bromobenzenes Secondary alkylarylamines Aryl bromides Hydrocarbon derivatives Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Methoxyphenol - Cumene - Phenylpropane - Anisole - Benzylamine - 4-halophenol - Phenoxy compound - 4-bromophenol - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Bromobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Phenol - Halobenzene - Alkyl aryl ether - Aryl halide - Aryl bromide - Secondary amine - Ether - Organohalogen compound - Organic oxygen compound - Organobromide - Hydrocarbon derivative - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 350.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 349.068 Da
• Monoisotopic Mass: 349.068 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1